2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C28H22N4O3S — CID 3127787

About 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 3127787) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• PubChem CID: 3127787
• Molecular Formula: C28H22N4O3S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.14
• IUPAC Name: 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)c2C#N)cc1
• InChI: InChI=1S/C28H22N4O3S/c1-18-8-11-20(12-9-18)23-15-26(21-6-4-3-5-7-21)31-28(24(23)16-29)36-17-27(33)30-25-14-22(32(34)35)13-10-19(25)2/h3-15H,17H2,1-2H3,(H,30,33)
• InChIKey: JPLBJCHHZCFBDP-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 3127787) is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The canonical SMILES for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)c2C#N)cc1.

What is the InChIKey of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The InChIKey is JPLBJCHHZCFBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c1-18-8-11-20(12-9-18)23-15-26(21-6-4-3-5-7-21)31-28(24(23)16-29)36-17-27(33)30-25-14-22(32(34)35)13-10-19(25)2/h3-15H,17H2,1-2H3,(H,30,33).

What are the key properties of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 494.58 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 3127787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).